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methyl (2S,4R)-1-(1-ethylpiperidin-4-yl)-4-[3-(3-fluorophenyl)benzamido]pyrrolidine-2-carboxylate
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ChemBase ID:
360247
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Molecular Formular:
C26H32FN3O3
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Molecular Mass:
453.5489832
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Monoisotopic Mass:
453.24277012
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(c3cc(F)ccc3)ccc2)C1)C1CCN(CC1)CC
Canonical SMILES:
CCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1cccc(c1)c1cccc(c1)F
InChI:
InChI=1S/C26H32FN3O3/c1-3-29-12-10-23(11-13-29)30-17-22(16-24(30)26(32)33-2)28-25(31)20-8-4-6-18(14-20)19-7-5-9-21(27)15-19/h4-9,14-15,22-24H,3,10-13,16-17H2,1-2H3,(H,28,31)/t22-,24+/m1/s1
InChIKey:
KVWCUJXZCWJICN-VWNXMTODSA-N
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Cite this record
CBID:360247 http://www.chembase.cn/molecule-360247.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S,4R)-1-(1-ethylpiperidin-4-yl)-4-[3-(3-fluorophenyl)benzamido]pyrrolidine-2-carboxylate
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IUPAC Traditional name
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methyl (2S,4R)-1-(1-ethylpiperidin-4-yl)-4-[3-(3-fluorophenyl)benzamido]pyrrolidine-2-carboxylate
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Synonyms
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methyl (4R)-1-(1-ethyl-4-piperidinyl)-4-{[(3'-fluoro-3-biphenylyl)carbonyl]amino}-L-prolinate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.1391
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.3898984
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LogD (pH = 7.4)
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1.1615767
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Log P
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3.0237837
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Molar Refractivity
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126.7701 cm3
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Polarizability
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50.05374 Å3
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Polar Surface Area
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61.88 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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3.9
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LOG S
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-4.73
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Polar Surface Area
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61.88 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent